[(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid

C21H27N3O7 — CID 69483959

IUPAC[(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid
SMILESCOC(=O)N[C@](CCC(=O)OC(C)(C)C)(Cc1cccc(C#N)c1)C(=O)N(C)C(=O)O
InChIInChI=1S/C21H27N3O7/c1-20(2,3)31-16(25)9-10-21(23-18(27)30-5,17(26)24(4)19(28)29)12-14-7-6-8-15(11-14)13-22/h6-8,11H,9-10,12H2,1-5H3,(H,23,27)(H,28,29)/t21-/m1/s1
InChIKeyLPWUZPHSHYXFRV-OAQYLSRUSA-N
MW433.46 g/mol
LogP2.45
Rot. Bonds7

About [(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid

[(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid (PubChem CID 69483959) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is [(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid
PubChem CID69483959
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name[(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid
SMILESCOC(=O)N[C@](CCC(=O)OC(C)(C)C)(Cc1cccc(C#N)c1)C(=O)N(C)C(=O)O
InChIInChI=1S/C21H27N3O7/c1-20(2,3)31-16(25)9-10-21(23-18(27)30-5,17(26)24(4)19(28)29)12-14-7-6-8-15(11-14)13-22/h6-8,11H,9-10,12H2,1-5H3,(H,23,27)(H,28,29)/t21-/m1/s1
InChIKeyLPWUZPHSHYXFRV-OAQYLSRUSA-N
XLogP2.45
TPSA146.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 54069581
tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate
CID 20820529
tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
CID 107238080
methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59448709
(2R,4S,5S)-2-[(3-cyanophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22874291
tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate
CID 19855133
methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate
CID 115874261
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide
CID 15115334
3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160928927
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid?
The IUPAC name of [(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid (CID 69483959) is [(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid.
What is the SMILES notation for [(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid?
The canonical SMILES for [(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid is COC(=O)N[C@](CCC(=O)OC(C)(C)C)(Cc1cccc(C#N)c1)C(=O)N(C)C(=O)O.
What is the InChIKey of [(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid?
The InChIKey is LPWUZPHSHYXFRV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-20(2,3)31-16(25)9-10-21(23-18(27)30-5,17(26)24(4)19(28)29)12-14-7-6-8-15(11-14)13-22/h6-8,11H,9-10,12H2,1-5H3,(H,23,27)(H,28,29)/t21-/m1/s1.
What are the key properties of [(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid?
[(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid has a molecular weight of 433.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid is sourced from PubChem (CID 69483959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).